({2-Oxo-2-[({(2R,4S,5R)-5-[6-(3-pentanyl)-2-(4-pyridinyl)-4-pyrimidinyl]-1-azabicyclo[2.2.2]oct-2-yl}methyl)amino]ethyl}sulfanyl)acetic acid

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Systematic / IUPAC Name: 2-[2-Oxo-2-[[(2R,4S,5R)-5-(6-pentan-3-yl-2-pyridin-4-ylpyrimidin-4-yl)-1-azabicyclo[2.2.2]octan-2-yl]methylamino]ethyl]sulfanylacetic acid

ID: Reference11804

Other Names: NAT13-341645

Formula: C26H35N5O3S

Spectral Data

({2-Oxo-2-[({(2R,4S,5R)-5-[6-(3-pentanyl)-2-(4-pyridinyl)-4-pyrimidinyl]-1-azabicyclo[2.2.2]oct-2-yl}methyl)amino]ethyl}sulfanyl)acetic acid mass spectral data can be found in a separate interface. The data are manually curated and of the highest quality.

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Available MS Data

Used Instruments Orbitrap Fusion Lumos with ETD LBP
No. of Spectral Trees 1
No. of Spectra 3055
Tandem Spectra MS1, MS2, MS3, MS4
Ionization Methods NSI
Analyzers FT
Last Modification 9/30/2022 8:10:18 AM
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Identificators

InChI InChI=1S/C26H35N5O3S/c1-3-17(4-2)22-12-23(30-26(29-22)18-5-8-27-9-6-18)21-14-31-10-7-19(21)11-20(31)13-28-24(32)15-35-16-25(33)34/h5-6,8-9,12,17,19-21H,3-4,7,10-11,13-16H2,1-2H3,(H,28,32)(H,33,34)/t19-,20+,21-/m0/s1
InChI Key ZPCSZYGSFPSWSJ-HBMCJLEFSA-N
Canonical SMILES CCC(CC)C1=NC(=NC(=C1)C2CN3CCC2CC3CNC(=O)CSCC(=O)O)C4=CC=NC=C4
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Other Names NAT13-341645

In Other Databases

PubChem 40776957
ChemSpider 21381870